REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kqh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KcLAEAADcS PWSGDSccKP YLcScIFFYP cScRPKGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 4.321 4.320 0.002 0.000 0.191 1 K C 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 2 c N -2.967 115.632 118.600 -0.002 0.000 3.307 2 c HA 0.671 5.465 4.570 -0.002 -0.226 0.333 2 c C -1.540 172.536 174.090 -0.024 0.000 1.291 2 c CA -1.618 54.710 56.329 -0.002 0.000 1.273 2 c CB 1.980 44.501 42.510 0.018 0.000 1.580 2 c HN 0.164 8.390 8.230 -0.007 0.000 0.481 3 L N 2.195 123.398 121.223 -0.033 0.000 2.305 3 L HA 0.219 4.516 4.340 -0.072 0.000 0.281 3 L C -0.185 176.603 176.870 -0.137 0.000 1.085 3 L CA -0.403 54.395 54.840 -0.070 0.000 0.813 3 L CB 0.779 42.802 42.059 -0.059 0.000 1.157 3 L HN 0.583 8.677 8.230 -0.017 0.127 0.436 4 A N 4.676 127.372 122.820 -0.206 0.000 2.296 4 A HA -0.025 3.987 4.320 -0.513 0.000 0.276 4 A C -1.144 176.111 177.584 -0.548 0.000 1.356 4 A CA -0.450 51.341 52.037 -0.410 0.000 0.825 4 A CB 0.530 19.348 19.000 -0.303 0.000 1.308 4 A HN 0.362 8.418 8.150 -0.157 0.000 0.515 5 E N -1.953 117.789 120.200 -0.763 0.000 2.344 5 E HA -0.311 3.750 4.350 -0.482 0.000 0.270 5 E C -0.091 176.349 176.600 -0.266 0.000 1.021 5 E CA 0.363 56.446 56.400 -0.528 0.000 0.887 5 E CB -0.274 29.198 29.700 -0.381 0.000 0.997 5 E HN -0.030 7.843 8.360 -0.811 0.000 0.429 6 A N 1.554 124.254 122.820 -0.200 0.000 2.869 6 A HA -0.408 3.859 4.320 -0.157 -0.041 0.280 6 A C -1.811 175.690 177.584 -0.139 0.000 1.458 6 A CA 1.063 53.003 52.037 -0.160 0.000 0.776 6 A CB -1.906 17.005 19.000 -0.148 0.000 1.028 6 A HN 0.561 8.515 8.150 -0.186 0.085 0.547 7 A N -2.417 120.319 122.820 -0.140 0.000 2.317 7 A HA 0.232 4.488 4.320 -0.107 0.000 0.327 7 A C -1.427 176.101 177.584 -0.093 0.000 1.178 7 A CA -1.670 50.298 52.037 -0.115 0.000 0.817 7 A CB 1.874 20.801 19.000 -0.122 0.000 1.189 7 A HN -0.647 7.400 8.150 -0.152 0.012 0.489 8 D N 2.880 123.229 120.400 -0.085 0.000 2.488 8 D HA 0.041 4.796 4.640 -0.095 -0.172 0.238 8 D C 0.171 176.436 176.300 -0.059 0.000 1.138 8 D CA 1.039 54.989 54.000 -0.083 0.000 0.873 8 D CB 0.691 41.438 40.800 -0.088 0.000 1.183 8 D HN 0.203 8.523 8.370 -0.083 0.000 0.458 9 c N 2.989 121.559 118.600 -0.050 0.000 2.797 9 c HA 0.370 4.926 4.570 -0.024 0.000 0.306 9 c C -2.045 172.041 174.090 -0.007 0.000 1.207 9 c CA -2.512 53.799 56.329 -0.029 0.000 1.507 9 c CB 3.392 45.882 42.510 -0.033 0.000 2.028 9 c HN 0.536 8.621 8.230 -0.062 0.108 0.475 10 S N -0.475 115.225 115.700 0.001 0.000 2.541 10 S HA 0.414 4.897 4.470 0.022 0.000 0.271 10 S C -1.069 173.498 174.600 -0.056 0.000 1.133 10 S CA -2.254 55.959 58.200 0.022 0.000 0.876 10 S CB 3.091 66.356 63.200 0.108 0.000 1.105 10 S HN -0.165 8.140 8.310 -0.009 0.000 0.470 11 P HA -0.136 4.040 4.420 -0.407 0.000 0.215 11 P C -0.829 176.178 177.300 -0.490 0.000 1.157 11 P CA 2.223 65.023 63.100 -0.499 0.000 0.874 11 P CB 0.177 31.277 31.700 -1.000 0.000 0.790 12 W N -3.156 118.152 121.300 0.013 0.000 2.922 12 W HA 0.127 4.791 4.660 0.007 0.000 0.260 12 W C 0.511 177.037 176.519 0.012 0.000 1.088 12 W CA 0.123 57.473 57.345 0.009 0.000 1.694 12 W CB -0.172 29.291 29.460 0.006 0.000 1.064 12 W HN -0.618 7.644 8.180 0.137 0.000 0.611 13 S N 2.117 117.986 115.700 0.281 0.000 3.811 13 S HA -0.027 4.530 4.470 0.144 0.000 0.205 13 S C -0.768 173.891 174.600 0.098 0.000 1.445 13 S CA 0.618 58.916 58.200 0.164 0.000 1.097 13 S CB -1.311 61.985 63.200 0.160 0.000 1.350 13 S HN -0.087 8.441 8.310 0.363 0.000 0.471 14 G N 0.733 109.574 108.800 0.068 0.000 2.696 14 G HA2 0.152 4.127 3.960 0.025 0.000 0.151 14 G HA3 0.152 4.226 3.960 0.014 -0.105 0.151 14 G C -2.564 172.344 174.900 0.013 0.000 1.197 14 G CA 0.207 45.324 45.100 0.028 0.000 1.053 14 G HN -0.194 8.071 8.290 0.082 0.074 0.546 15 D N -1.769 118.627 120.400 -0.006 0.000 2.725 15 D HA 0.131 4.768 4.640 -0.005 0.000 0.292 15 D C -1.642 174.647 176.300 -0.019 0.000 1.288 15 D CA -0.884 53.111 54.000 -0.009 0.000 0.784 15 D CB 3.461 44.258 40.800 -0.006 0.000 1.308 15 D HN -0.046 8.316 8.370 -0.014 0.000 0.429 16 S N 0.605 116.297 115.700 -0.013 0.000 2.548 16 S HA 0.146 4.605 4.470 -0.019 0.000 0.277 16 S C 0.164 174.765 174.600 0.002 0.000 1.315 16 S CA 0.254 58.448 58.200 -0.010 0.000 1.050 16 S CB 0.652 63.849 63.200 -0.004 0.000 0.918 16 S HN 0.170 8.475 8.310 -0.008 0.000 0.497 17 c N 2.945 121.552 118.600 0.012 0.000 2.644 17 c HA -0.034 4.738 4.570 0.005 -0.199 0.417 17 c C 1.202 175.340 174.090 0.080 0.000 1.304 17 c CA -0.363 55.987 56.329 0.034 0.000 2.035 17 c CB -0.717 41.825 42.510 0.054 0.000 2.673 17 c HN 0.468 8.702 8.230 0.007 0.000 0.602 18 c N 4.400 123.064 118.600 0.108 0.000 2.679 18 c HA -0.129 4.508 4.570 0.111 0.000 0.417 18 c C -0.578 173.690 174.090 0.295 0.000 1.302 18 c CA 0.884 57.321 56.329 0.180 0.000 1.973 18 c CB -0.272 42.347 42.510 0.182 0.000 2.715 18 c HN 0.832 8.965 8.230 0.047 0.126 0.628 19 K N 3.083 123.578 120.400 0.158 0.000 2.144 19 K HA 0.185 4.590 4.320 0.042 -0.060 0.270 19 K C -0.995 175.551 176.600 -0.090 0.000 1.005 19 K CA -2.264 54.051 56.287 0.046 0.000 0.932 19 K CB -0.329 32.179 32.500 0.013 0.000 1.021 19 K HN 0.234 8.554 8.250 0.118 0.000 0.462 20 P HA 0.258 4.628 4.420 -0.083 0.000 0.248 20 P C -1.924 175.254 177.300 -0.204 0.000 1.708 20 P CA -0.459 62.520 63.100 -0.201 0.000 1.062 20 P CB -0.048 31.544 31.700 -0.179 0.000 1.562 21 Y N -1.757 118.551 120.300 0.015 0.000 2.336 21 Y HA -0.138 4.530 4.550 0.015 -0.108 0.331 21 Y C -0.162 175.736 175.900 -0.002 0.000 1.211 21 Y CA 0.353 58.455 58.100 0.004 0.000 1.346 21 Y CB 0.698 39.148 38.460 -0.017 0.000 1.271 21 Y HN -0.453 7.609 8.280 -0.065 0.179 0.538 22 L N -0.177 121.130 121.223 0.140 0.000 2.381 22 L HA 0.523 4.904 4.340 0.068 0.000 0.268 22 L C -1.513 175.385 176.870 0.047 0.000 0.997 22 L CA -1.918 52.967 54.840 0.075 0.000 0.818 22 L CB 4.781 46.874 42.059 0.057 0.000 1.310 22 L HN 0.175 8.493 8.230 0.148 0.000 0.416 23 c N 7.411 126.026 118.600 0.024 0.000 2.651 23 c HA 0.034 4.710 4.570 -0.007 -0.109 0.410 23 c C -0.297 173.799 174.090 0.010 0.000 1.372 23 c CA -0.549 55.782 56.329 0.003 0.000 1.707 23 c CB -1.876 40.628 42.510 -0.011 0.000 2.501 23 c HN 0.605 8.849 8.230 0.023 0.000 0.598 24 S N 8.739 124.441 115.700 0.004 0.000 2.429 24 S HA 0.220 4.715 4.470 0.042 0.000 0.302 24 S C -0.666 173.960 174.600 0.043 0.000 1.115 24 S CA -1.096 57.119 58.200 0.025 0.000 1.095 24 S CB 0.760 63.963 63.200 0.006 0.000 0.987 24 S HN 0.372 8.530 8.310 -0.014 0.144 0.474 25 c N 6.534 125.179 118.600 0.076 0.000 2.842 25 c HA 0.357 4.986 4.570 0.098 0.000 0.311 25 c C 0.776 174.991 174.090 0.208 0.000 1.312 25 c CA -1.212 55.177 56.329 0.100 0.000 1.651 25 c CB -1.271 41.263 42.510 0.039 0.000 1.826 25 c HN 0.868 9.146 8.230 0.081 0.000 0.491 26 I N -1.467 119.253 120.570 0.249 0.000 3.205 26 I HA -0.032 4.374 4.170 0.393 0.000 0.283 26 I C -0.803 175.704 176.117 0.650 0.000 1.157 26 I CA 0.396 61.917 61.300 0.367 0.000 1.675 26 I CB -1.759 36.356 38.000 0.191 0.000 1.241 26 I HN 0.092 8.407 8.210 0.175 0.000 0.669 27 F N -3.233 116.845 119.950 0.212 0.000 3.069 27 F HA -0.433 4.140 4.527 0.078 0.000 0.285 27 F C -1.558 174.306 175.800 0.106 0.000 0.827 27 F CA 1.906 59.998 58.000 0.152 0.000 1.108 27 F CB -2.585 36.492 39.000 0.127 0.000 1.252 27 F HN -0.080 8.371 8.300 0.452 0.120 0.483 28 F N -2.272 117.791 119.950 0.189 0.000 2.569 28 F HA 0.165 4.787 4.527 0.159 0.000 0.312 28 F C -1.902 173.986 175.800 0.148 0.000 1.109 28 F CA -1.531 56.559 58.000 0.149 0.000 0.919 28 F CB 3.435 42.501 39.000 0.109 0.000 1.211 28 F HN -0.879 7.653 8.300 0.469 0.050 0.446 29 Y N 3.800 124.190 120.300 0.149 0.000 2.313 29 Y HA 0.202 4.797 4.550 0.075 0.000 0.332 29 Y C -1.738 174.226 175.900 0.107 0.000 1.071 29 Y CA -2.619 55.535 58.100 0.090 0.000 1.169 29 Y CB 0.526 39.008 38.460 0.037 0.000 1.192 29 Y HN 0.107 8.575 8.280 0.312 0.000 0.487 30 P HA 0.465 4.461 4.420 -0.707 0.000 0.285 30 P C -1.691 175.508 177.300 -0.168 0.000 1.285 30 P CA -1.136 61.571 63.100 -0.655 0.000 0.854 30 P CB 2.386 33.535 31.700 -0.918 0.000 1.180 31 c N -0.670 117.886 118.600 -0.072 0.000 2.604 31 c HA 0.421 5.121 4.570 0.009 -0.125 0.396 31 c C -0.008 174.047 174.090 -0.058 0.000 1.282 31 c CA -0.572 55.745 56.329 -0.019 0.000 2.292 31 c CB 0.042 42.560 42.510 0.013 0.000 2.633 31 c HN 0.464 8.662 8.230 -0.053 0.000 0.620 32 S N 0.403 116.073 115.700 -0.049 0.000 2.566 32 S HA 0.579 5.159 4.470 -0.071 -0.153 0.273 32 S C -0.536 174.027 174.600 -0.062 0.000 1.157 32 S CA -1.310 56.848 58.200 -0.069 0.000 0.938 32 S CB 1.663 64.808 63.200 -0.092 0.000 1.087 32 S HN 0.460 8.751 8.310 -0.030 0.000 0.474 33 c N 4.911 123.475 118.600 -0.060 0.000 2.648 33 c HA 0.082 4.844 4.570 -0.010 -0.198 0.419 33 c C 0.112 174.166 174.090 -0.061 0.000 1.352 33 c CA 0.404 56.711 56.329 -0.037 0.000 1.816 33 c CB -1.822 40.670 42.510 -0.030 0.000 2.598 33 c HN 1.002 9.102 8.230 -0.068 0.090 0.598 34 R N 2.105 122.588 120.500 -0.028 0.000 2.832 34 R HA 0.658 4.912 4.340 -0.143 0.000 0.271 34 R C -2.366 173.985 176.300 0.084 0.000 0.996 34 R CA -3.746 52.298 56.100 -0.093 0.000 0.977 34 R CB 0.969 31.125 30.300 -0.239 0.000 1.168 34 R HN 0.869 9.039 8.270 0.008 0.105 0.482 35 P HA -0.041 4.766 4.420 0.645 0.000 0.269 35 P C -1.076 176.355 177.300 0.217 0.000 1.209 35 P CA -0.515 62.761 63.100 0.292 0.000 0.776 35 P CB 0.958 32.794 31.700 0.227 0.000 0.876 36 K N 1.161 121.626 120.400 0.108 0.000 2.270 36 K HA -0.127 4.320 4.320 0.212 0.000 0.276 36 K C 0.581 177.354 176.600 0.288 0.000 1.023 36 K CA 0.665 57.046 56.287 0.158 0.000 0.955 36 K CB 0.386 32.881 32.500 -0.009 0.000 0.975 36 K HN 0.159 8.333 8.250 -0.128 0.000 0.471 37 G N 3.571 112.527 108.800 0.259 0.000 3.211 37 G HA2 -0.193 3.743 3.960 -0.041 0.000 0.202 37 G HA3 -0.193 3.711 3.960 -0.094 0.000 0.202 37 G C -0.858 174.011 174.900 -0.051 0.000 1.035 37 G CA -0.292 44.825 45.100 0.028 0.000 0.846 37 G HN 0.119 8.557 8.290 0.245 0.000 0.464 38 W N 0.000 121.299 121.300 -0.002 0.000 0.000 38 W HA 0.000 4.659 4.660 -0.001 0.000 0.000 38 W CA 0.000 57.346 57.345 0.002 0.000 0.000 38 W CB 0.000 29.465 29.460 0.009 0.000 0.000 38 W HN 0.000 8.664 8.180 0.909 0.061 0.000